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3-Amino-1-(4-methylphenyl)-propan-1-one-trifluoromethylsulfonate

View entire compound with spectra: 2 NMR

3-Amino-1-(4-methylphenyl)-propan-1-one-trifluoromethylsulfonate
SpectraBase Compound ID FZlUCQRz59o
InChI InChI=1S/C10H13NO.CHF3O3S/c1-8-2-4-9(5-3-8)10(12)6-7-11;2-1(3,4)8(5,6)7/h2-5H,6-7,11H2,1H3;(H,5,6,7)
InChIKey IZLQLPPUHWHCPX-UHFFFAOYSA-N
Mol Weight 313.29 g/mol
Molecular Formula C11H14F3NO4S
Exact Mass 313.059564 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JJhnpFWb23M
Name 3-Amino-1-(4-methylphenyl)-propan-1-one-trifluoromethylsulfonate
Comments Computed using HOSE algorithm
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Exact Mass 313.059563594 u
Formula C11H14F3NO4S
InChI InChI=1S/C10H13NO.CHF3O3S/c1-8-2-4-9(5-3-8)10(12)6-7-11;2-1(3,4)8(5,6)7/h2-5H,6-7,11H2,1H3;(H,5,6,7)
InChIKey IZLQLPPUHWHCPX-UHFFFAOYSA-N
Molecular Weight 313.291 g/mol
SMILES C([NH3+])CC(=O)C1=CC=C(C=C1)C.C(F)(F)(F)S(=O)(=O)[O-]